N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide

C19H22BrN7O2 — CID 131749100

IUPACN-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
SMILESCn1cc(NC(=O)c2cccc(-c3cn[nH]c3)n2)c(C(=O)NCCCCCBr)n1
InChIInChI=1S/C19H22BrN7O2/c1-27-12-16(17(26-27)19(29)21-9-4-2-3-8-20)25-18(28)15-7-5-6-14(24-15)13-10-22-23-11-13/h5-7,10-12H,2-4,8-9H2,1H3,(H,21,29)(H,22,23)(H,25,28)
InChIKeyGJEIFUCPMQUUAV-UHFFFAOYSA-N
MW460.34 g/mol
LogP2.75
Rot. Bonds9

About N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide

N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide (PubChem CID 131749100) has the molecular formula C19H22BrN7O2 and a molecular weight of 460.34 g/mol. Its IUPAC name is N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
PubChem CID131749100
Molecular FormulaC19H22BrN7O2
Molecular Weight460.34 g/mol
Exact Mass459.10
IUPAC NameN-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
SMILESCn1cc(NC(=O)c2cccc(-c3cn[nH]c3)n2)c(C(=O)NCCCCCBr)n1
InChIInChI=1S/C19H22BrN7O2/c1-27-12-16(17(26-27)19(29)21-9-4-2-3-8-20)25-18(28)15-7-5-6-14(24-15)13-10-22-23-11-13/h5-7,10-12H,2-4,8-9H2,1H3,(H,21,29)(H,22,23)(H,25,28)
InChIKeyGJEIFUCPMQUUAV-UHFFFAOYSA-N
XLogP2.75
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
The IUPAC name of N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide (CID 131749100) is N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide is Cn1cc(NC(=O)c2cccc(-c3cn[nH]c3)n2)c(C(=O)NCCCCCBr)n1.
What is the InChIKey of N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
The InChIKey is GJEIFUCPMQUUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN7O2/c1-27-12-16(17(26-27)19(29)21-9-4-2-3-8-20)25-18(28)15-7-5-6-14(24-15)13-10-22-23-11-13/h5-7,10-12H,2-4,8-9H2,1H3,(H,21,29)(H,22,23)(H,25,28).
What are the key properties of N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide has a molecular weight of 460.34 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromopentylcarbamoyl)-1-methylpyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 131749100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).